cyclooctanecarboxylic acid

• ChemBase ID: 279144
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(C1CCCCCCC1)O
• Canonical SMILES: OC(=O)C1CCCCCCC1
• InChI: InChI=1S/C9H16O2/c10-9(11)8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H,10,11)
• InChIKey: URAXDCBRCGSGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclooctanecarboxylic acid
• IUPAC Traditional name: cyclooctanecarboxylic acid
• Synonyms: cyclooctanecarboxylic acid

Database IDs

• MDL Number: MFCD06656583
• PubChem SID: 164335054
• PubChem CID: 587463

CALCULATED PROPERTIES

• Acid pKa: 4.95566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1263187
• LogD (pH = 7.4): 0.36770278
• Log P: 2.7792938
• Molar Refractivity: 43.0479 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.955

Product Information

• Purity: 95%